# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/1ea7462d-e285-4cd5-beef-98f911e2fc9e/download) ## Creator [Atsushi Togo](https://orcid.org/0000-0001-8393-9766) ## Rights Creative Commons Attribution 4.0 International[Creative Commons BY Attribution 4.0 International](https://creativecommons.org/licenses/by/4.0/) ## Other metadata [Ab-initio phonon calculation for Na3Ca2BiO6 / Fddd (70) / materials id 557506](https://mdr.nims.go.jp/datasets/5d0d3ea4-38e4-4cbb-87d6-1403f2c1e694) ## Fulltext phonopy: version: 2.17.1 frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05 configuration: save_params: ".true."physical_unit: atomic_mass: "AMU" length: "angstrom" force_constants: "eV/angstrom^2"space_group: type: "Fddd" number: 70 Hall_symbol: "F 2 2 -1d"primitive_matrix:- [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ]- [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ]supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 0.000000000000000, 4.799947450000000, 9.956518380000000 ] # a - [ 3.354997180000000, 0.000000000000000, 9.956518380000000 ] # b - [ 3.354997180000000, 4.799947450000000, 0.000000000000000 ] # c points: - symbol: Na # 1 coordinates: [ 0.913117520000000, 0.913117520000000, 0.586882480000000 ] mass: 22.989769 - symbol: Na # 2 coordinates: [ 0.586882480000000, 0.586882480000000, 0.913117520000000 ] mass: 22.989769 - symbol: Na # 3 coordinates: [ 0.336882480000000, 0.336882480000000, 0.663117520000000 ] mass: 22.989769 - symbol: Na # 4 coordinates: [ 0.663117520000000, 0.663117520000000, 0.336882480000000 ] mass: 22.989769 - symbol: Na # 5 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 22.989769 - symbol: Na # 6 coordinates: [ 0.750000000000000, 0.750000000000000, 0.750000000000000 ] mass: 22.989769 - symbol: Ca # 7 coordinates: [ 0.419498860000000, 0.419498860000000, 0.080501140000000 ] mass: 40.078000 - symbol: Ca # 8 coordinates: [ 0.169498860000000, 0.169498860000000, 0.830501140000000 ] mass: 40.078000 - symbol: Ca # 9 coordinates: [ 0.080501140000000, 0.080501140000000, 0.419498860000000 ] mass: 40.078000 - symbol: Ca # 10 coordinates: [ 0.830501140000000, 0.830501140000000, 0.169498860000000 ] mass: 40.078000 - symbol: Bi # 11 coordinates: [ 0.250000000000000, 0.250000000000000, 0.250000000000000 ] mass: 208.980400 - symbol: Bi # 12 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 208.980400 - symbol: O # 13 coordinates: [ 0.097757140000000, 0.557613120000000, 0.392131080000000 ] mass: 15.999400 - symbol: O # 14 coordinates: [ 0.392131080000000, 0.952498660000000, 0.097757140000000 ] mass: 15.999400 - symbol: O # 15 coordinates: [ 0.952498660000000, 0.392131080000000, 0.557613120000000 ] mass: 15.999400 - symbol: O # 16 coordinates: [ 0.857868920000000, 0.297501340000000, 0.152242860000000 ] mass: 15.999400 - symbol: O # 17 coordinates: [ 0.224200970000000, 0.775799030000000, 0.224200970000000 ] mass: 15.999400 - symbol: O # 18 coordinates: [ 0.692386880000000, 0.152242860000000, 0.297501340000000 ] mass: 15.999400 - 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